3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide

C9H13NO2S — CID 144639488

IUPAC3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
SMILESC=C(C)CC(=O)NC1CCSC1=O
InChIInChI=1S/C9H13NO2S/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h7H,1,3-5H2,2H3,(H,10,11)
InChIKeyFYQUZFHFXIATBQ-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.10
Rot. Bonds3

About 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide

3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide (PubChem CID 144639488) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide.

Molecular Properties

Compound Name3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
PubChem CID144639488
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
SMILESC=C(C)CC(=O)NC1CCSC1=O
InChIInChI=1S/C9H13NO2S/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h7H,1,3-5H2,2H3,(H,10,11)
InChIKeyFYQUZFHFXIATBQ-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71316399
2-ethoxy-N-(2-oxothiolan-3-yl)acetamide
CID 655601
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
CID 129318624
1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
CID 130010775
[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
CID 807808
N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
CID 18877472
(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid
CID 102491660
2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71873084
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
CID 2904820

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide?
The IUPAC name of 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide (CID 144639488) is 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide.
What is the SMILES notation for 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide?
The canonical SMILES for 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide is C=C(C)CC(=O)NC1CCSC1=O.
What is the InChIKey of 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide?
The InChIKey is FYQUZFHFXIATBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h7H,1,3-5H2,2H3,(H,10,11).
What are the key properties of 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide?
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide has a molecular weight of 199.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide is sourced from PubChem (CID 144639488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).